(3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate

C17H12F2N2O2 — CID 18194516

IUPAC(3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate
SMILESCc1nc2ccccc2nc1COC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2N2O2/c1-10-16(21-15-5-3-2-4-14(15)20-10)9-23-17(22)11-6-7-12(18)13(19)8-11/h2-8H,9H2,1H3
InChIKeyGZZPXQZZGOFOMH-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.57
Rot. Bonds3

About (3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate

(3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate (PubChem CID 18194516) has the molecular formula C17H12F2N2O2 and a molecular weight of 314.29 g/mol. Its IUPAC name is (3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate.

Molecular Properties

Compound Name(3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate
PubChem CID18194516
Molecular FormulaC17H12F2N2O2
Molecular Weight314.29 g/mol
Exact Mass314.09
IUPAC Name(3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate
SMILESCc1nc2ccccc2nc1COC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2N2O2/c1-10-16(21-15-5-3-2-4-14(15)20-10)9-23-17(22)11-6-7-12(18)13(19)8-11/h2-8H,9H2,1H3
InChIKeyGZZPXQZZGOFOMH-UHFFFAOYSA-N
XLogP3.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate
CID 46795021
(3-methylquinoxalin-2-yl)methyl 7-fluoro-2,3-dimethylquinoxaline-5-carboxylate
CID 75404250
(3-methylquinoxalin-2-yl)methyl 2-methylbenzoate
CID 18079246
(3-methylquinoxalin-2-yl)methyl 3-(methylsulfamoyl)benzoate
CID 18079287
(3-methylquinoxalin-2-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 18199693
(3-methylquinoxalin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18199245
(4-chlorophenyl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 6459752
(3-methylquinoxalin-2-yl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 46819279
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate
CID 24618782
(3-methylquinoxalin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 18079281
(3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793249
4-[(3-methylquinoxalin-2-yl)methoxy]benzoic acid
CID 4601596

Frequently Asked Questions

What is the IUPAC name of (3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate?
The IUPAC name of (3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate (CID 18194516) is (3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate.
What is the SMILES notation for (3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate?
The canonical SMILES for (3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate is Cc1nc2ccccc2nc1COC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate?
The InChIKey is GZZPXQZZGOFOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O2/c1-10-16(21-15-5-3-2-4-14(15)20-10)9-23-17(22)11-6-7-12(18)13(19)8-11/h2-8H,9H2,1H3.
What are the key properties of (3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate?
(3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate has a molecular weight of 314.29 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate is sourced from PubChem (CID 18194516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).